CID 3031300

4,4-diethyl-1-phenyl-3,5-pyrazolidinedione

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CCC1(C(=O)NN(C1=O)C2=CC=CC=C2)CC

InChI

InChI=1S/C13H16N2O2/c1-3-13(4-2)11(16)14-15(12(13)17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,16)

InChIKey

MAGFGTMRZHCQFE-UHFFFAOYSA-N

Compound name

4,4-diethyl-1-phenylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 232.12119 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.12847	154.0
[M+Na]+	255.11041	165.7
[M+NH4]+	250.15501	162.1
[M+K]+	271.08435	159.5
[M-H]-	231.11391	155.2
[M+Na-2H]-	253.09586	160.5
[M]+	232.12064	155.9
[M]-	232.12174	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe